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LaNdIn6

Alexandria ALEX

Alex-ID: agm069723710 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaNdIn6
Alex-ID
agm069723710
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.87
ų
Cell a
6.7183
Å
Cell b
6.7183
Å
Cell c
4.7605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdIn6
La
1.00 · 12.5%
Nd
1.00 · 12.5%
In
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.4508
eV/atom
Corrected total energy
-29.9241
eV
Raw total energy
-29.9241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1373
eV
DOS at Fermi level
4.0646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

La4NdIn15 NdIn3

Computed at

2024-11-01 23:22:40.791261

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm069723710).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm069723710
data_agm069723710
_cell_length_a     6.71830
_cell_length_b     6.71830
_cell_length_c     4.76055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.87002
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.74803 0.74803 0.00000 1.00000
  In4 In 0.25197 0.25197 0.00000 1.00000
  In5 In 0.74803 0.25197 0.00000 1.00000
  In6 In 0.25197 0.74803 0.00000 1.00000
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